5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid

C34H10Cl4N6O8 — CID 172622806

About 5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid

5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid (PubChem CID 172622806) has the molecular formula C34H10Cl4N6O8 and a molecular weight of 772.30 g/mol. Its IUPAC name is 5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid
• PubChem CID: 172622806
• Molecular Formula: C34H10Cl4N6O8
• Molecular Weight: 772.30 g/mol
• Exact Mass: 769.93
• IUPAC Name: 5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid
• SMILES: O=C(O)c1cnc(N2C(=O)c3cc(Cl)c4c5c(Cl)cc6c7c(cc(Cl)c(c8c(Cl)cc(c3c48)C2=O)c75)C(=O)N(c2cnc(C(=O)O)cn2)C6=O)cn1
• InChI: InChI=1S/C34H10Cl4N6O8/c35-13-1-9-21-10(30(46)43(29(9)45)19-7-39-17(5-41-19)33(49)50)2-15(37)25-26-16(38)4-12-22-11(3-14(36)24(28(22)26)23(13)27(21)25)31(47)44(32(12)48)20-8-40-18(6-42-20)34(51)52/h1-8H,(H,49,50)(H,51,52)
• InChIKey: AMBUJCHBSHUVEF-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 200.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.30
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid (CID 172622806) is 5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2C(=O)c3cc(Cl)c4c5c(Cl)cc6c7c(cc(Cl)c(c8c(Cl)cc(c3c48)C2=O)c75)C(=O)N(c2cnc(C(=O)O)cn2)C6=O)cn1.

What is the InChIKey of 5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid?

The InChIKey is AMBUJCHBSHUVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10Cl4N6O8/c35-13-1-9-21-10(30(46)43(29(9)45)19-7-39-17(5-41-19)33(49)50)2-15(37)25-26-16(38)4-12-22-11(3-14(36)24(28(22)26)23(13)27(21)25)31(47)44(32(12)48)20-8-40-18(6-42-20)34(51)52/h1-8H,(H,49,50)(H,51,52).

What are the key properties of 5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid?

5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid has a molecular weight of 772.30 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[18-(5-carboxypyrazin-2-yl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 172622806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).